General Information of the Compound
| Compound ID |
CP0529577
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| Compound Name |
(2-pyridin-3-ylquinolin-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
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| Structure |
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| Formula |
C24H22N4OS
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| Molecular Weight |
414.534
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| Canonical SMILES |
O=C(N1CCN(Cc2cccs2)CC1)c1cc(nc2ccccc12)-c1cccnc1
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| InChI |
InChI=1S/C24H22N4OS/c29-24(28-12-10-27(11-13-28)17-19-6-4-14-30-19)21-15-23(18-5-3-9-25-16-18)26-22-8-2-1-7-20(21)22/h1-9,14-16H,10-13,17H2
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| InChIKey |
DTLVZKOZZDRHEB-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1